FMO DATABASE

FMODB ID: MVV7Z

Calculation Name: 5LGG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LGG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H1A4

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6389451.586671
FMO2-HF: Nuclear repulsion	6235294.949173
FMO2-HF: Total energy	-154156.637499
FMO2-MP2: Total energy	-154598.627196

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-12.956	-6.054	3.091	-4.285	-5.708	-0.001

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	PHE	0	0.007	-0.007	2.702	-11.379	-4.693	3.091	-4.249	-5.528	-0.001
4	A	5	TYR	0	-0.039	-0.024	4.550	-0.811	-0.595	0.000	-0.036	-0.180	0.000
5	A	6	GLU	-1	-0.876	-0.912	7.035	-0.748	-0.748	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.902	-0.931	9.020	0.240	0.240	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.846	0.908	6.320	-0.153	-0.153	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.046	-0.030	13.126	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.054	0.038	15.640	0.041	0.041	0.000	0.000	0.000	0.000
10	A	11	MET	0	-0.071	-0.041	16.876	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.037	0.026	20.375	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.001	0.002	23.460	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.037	0.026	25.020	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.899	0.943	28.593	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.857	-0.937	30.844	0.051	0.051	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.059	0.048	33.418	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.037	-0.019	35.706	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.909	-0.940	39.549	0.057	0.057	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.043	-0.033	42.207	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.008	-0.015	44.224	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.006	0.011	47.940	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.074	0.023	49.944	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.042	-0.038	52.164	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.845	0.893	49.102	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.910	-0.947	54.691	0.028	0.028	0.000	0.000	0.000	0.000
26	A	27	HIS	1	0.776	0.900	55.390	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	28	CYS	0	0.013	0.009	58.386	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.967	0.978	60.794	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	30	HIS	0	0.002	0.008	59.666	0.001	0.001	0.000	0.000	0.000	0.000
30	A	70	GLN	0	0.004	-0.014	56.844	0.000	0.000	0.000	0.000	0.000	0.000
31	A	71	LYS	1	0.919	0.964	55.326	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	72	GLU	-1	-0.746	-0.813	51.555	0.030	0.030	0.000	0.000	0.000	0.000
33	A	73	SER	0	-0.058	-0.019	52.307	0.000	0.000	0.000	0.000	0.000	0.000
34	A	74	TRP	0	0.011	-0.019	46.492	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	75	GLN	0	-0.014	0.006	48.834	0.000	0.000	0.000	0.000	0.000	0.000
36	A	76	LEU	0	0.021	0.010	44.569	0.000	0.000	0.000	0.000	0.000	0.000
37	A	77	ARG	1	0.841	0.925	46.515	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	78	LYS	1	0.974	0.987	44.039	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	79	GLY	0	0.002	-0.003	46.657	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	80	VAL	0	-0.073	-0.048	48.157	0.000	0.000	0.000	0.000	0.000	0.000
41	A	81	SER	0	-0.010	0.013	46.762	0.001	0.001	0.000	0.000	0.000	0.000
42	A	82	GLU	-1	-0.915	-0.967	49.550	0.006	0.006	0.000	0.000	0.000	0.000
43	A	83	ILE	0	-0.015	-0.032	49.468	0.000	0.000	0.000	0.000	0.000	0.000
44	A	84	GLY	0	-0.022	-0.003	46.372	0.000	0.000	0.000	0.000	0.000	0.000
45	A	85	GLU	-1	-0.785	-0.866	47.076	0.015	0.015	0.000	0.000	0.000	0.000
46	A	86	ASP	-1	-0.952	-0.982	41.301	0.017	0.017	0.000	0.000	0.000	0.000
47	A	87	VAL	0	-0.057	-0.013	42.627	0.003	0.003	0.000	0.000	0.000	0.000
48	A	88	ASP	-1	-0.854	-0.928	40.180	0.023	0.023	0.000	0.000	0.000	0.000
49	A	89	TYR	0	-0.043	-0.045	43.865	0.002	0.002	0.000	0.000	0.000	0.000
50	A	90	ASP	-1	-0.881	-0.938	44.345	0.027	0.027	0.000	0.000	0.000	0.000
51	A	91	GLU	-1	-0.816	-0.919	47.284	0.011	0.011	0.000	0.000	0.000	0.000
52	A	92	GLU	-1	-0.802	-0.906	49.454	0.027	0.027	0.000	0.000	0.000	0.000
53	A	93	LEU	0	-0.040	-0.009	51.385	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	94	TYR	0	-0.021	-0.054	52.713	0.000	0.000	0.000	0.000	0.000	0.000
55	A	95	VAL	0	0.018	0.010	55.003	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	96	ALA	0	0.058	0.020	56.789	0.001	0.001	0.000	0.000	0.000	0.000
57	A	97	GLY	0	-0.025	-0.005	59.169	0.000	0.000	0.000	0.000	0.000	0.000
58	A	98	ASN	0	-0.058	-0.020	62.618	0.000	0.000	0.000	0.000	0.000	0.000
59	A	99	MET	0	-0.029	-0.003	61.972	0.000	0.000	0.000	0.000	0.000	0.000
60	A	100	VAL	0	0.041	0.022	58.764	0.001	0.001	0.000	0.000	0.000	0.000
61	A	101	ILE	0	-0.039	-0.026	56.960	0.000	0.000	0.000	0.000	0.000	0.000
62	A	102	TRP	0	0.017	0.016	54.629	0.001	0.001	0.000	0.000	0.000	0.000
63	A	103	SER	0	-0.001	-0.002	53.354	0.001	0.001	0.000	0.000	0.000	0.000
64	A	104	LYS	1	0.862	0.950	51.310	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	105	GLY	0	0.054	0.018	50.223	0.000	0.000	0.000	0.000	0.000	0.000
66	A	106	SER	0	0.029	0.015	45.405	0.000	0.000	0.000	0.000	0.000	0.000
67	A	107	LYS	1	0.923	0.971	38.419	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	108	SER	0	-0.046	-0.026	42.746	0.002	0.002	0.000	0.000	0.000	0.000
69	A	109	GLN	0	-0.009	-0.002	44.285	0.000	0.000	0.000	0.000	0.000	0.000
70	A	110	ALA	0	0.009	0.005	48.076	0.001	0.001	0.000	0.000	0.000	0.000
71	A	111	LEU	0	-0.031	-0.011	50.159	0.000	0.000	0.000	0.000	0.000	0.000
72	A	112	ALA	0	0.020	0.018	51.803	0.000	0.000	0.000	0.000	0.000	0.000
73	A	113	VAL	0	-0.012	0.002	53.618	0.000	0.000	0.000	0.000	0.000	0.000
74	A	114	TYR	0	-0.001	-0.023	55.761	0.001	0.001	0.000	0.000	0.000	0.000
75	A	115	LYS	1	0.891	0.952	58.099	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	116	ALA	0	0.006	0.016	60.345	0.000	0.000	0.000	0.000	0.000	0.000
77	A	117	PHE	0	-0.001	-0.007	60.840	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	118	THR	0	-0.010	-0.015	64.105	0.001	0.001	0.000	0.000	0.000	0.000
79	A	119	VAL	0	0.026	0.033	65.932	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	120	ASP	-1	-0.816	-0.890	68.628	0.012	0.012	0.000	0.000	0.000	0.000
81	A	121	SER	0	-0.051	-0.054	69.349	0.000	0.000	0.000	0.000	0.000	0.000
82	A	122	PRO	0	-0.044	-0.030	64.553	0.000	0.000	0.000	0.000	0.000	0.000
83	A	123	VAL	0	-0.004	0.001	61.069	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	124	GLN	0	-0.096	-0.049	61.746	0.001	0.001	0.000	0.000	0.000	0.000
85	A	125	GLN	0	0.012	-0.012	56.824	0.000	0.000	0.000	0.000	0.000	0.000
86	A	126	ALA	0	0.003	0.004	58.029	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	127	LEU	0	-0.028	-0.013	56.161	0.001	0.001	0.000	0.000	0.000	0.000
88	A	128	TRP	0	0.009	0.002	51.032	0.000	0.000	0.000	0.000	0.000	0.000
89	A	129	CYS	0	-0.032	-0.008	56.573	0.000	0.000	0.000	0.000	0.000	0.000
90	A	130	ASP	-1	-0.916	-0.963	57.167	0.001	0.001	0.000	0.000	0.000	0.000
91	A	131	PHE	0	0.057	0.028	60.144	0.000	0.000	0.000	0.000	0.000	0.000
92	A	132	ILE	0	-0.004	-0.001	60.794	0.000	0.000	0.000	0.000	0.000	0.000
93	A	133	ILE	0	-0.009	0.019	63.678	0.000	0.000	0.000	0.000	0.000	0.000
94	A	134	SER	0	0.005	0.003	65.019	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	135	GLN	0	-0.028	-0.014	63.851	0.000	0.000	0.000	0.000	0.000	0.000
96	A	136	ASP	-1	-0.720	-0.857	59.232	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	137	LYS	1	0.880	0.946	62.518	0.008	0.008	0.000	0.000	0.000	0.000
98	A	138	SER	0	-0.082	-0.051	59.401	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	139	GLU	-1	-0.802	-0.892	58.734	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	140	LYS	1	0.843	0.929	56.401	0.017	0.017	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.080	0.033	51.302	0.001	0.001	0.000	0.000	0.000	0.000
102	A	142	TYR	0	-0.012	-0.004	52.952	0.000	0.000	0.000	0.000	0.000	0.000
103	A	143	SER	0	-0.086	-0.043	54.093	0.001	0.001	0.000	0.000	0.000	0.000
104	A	144	SER	0	0.034	0.012	55.773	0.000	0.000	0.000	0.000	0.000	0.000
105	A	145	ASN	0	-0.018	-0.007	57.863	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	146	GLU	-1	-0.888	-0.928	59.629	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	147	VAL	0	-0.052	-0.045	58.502	0.000	0.000	0.000	0.000	0.000	0.000
108	A	148	GLU	-1	-0.797	-0.861	61.875	0.003	0.003	0.000	0.000	0.000	0.000
109	A	149	LYS	1	0.947	0.969	55.192	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	150	CYS	0	-0.035	-0.008	60.174	0.000	0.000	0.000	0.000	0.000	0.000
111	A	151	ILE	0	-0.015	-0.001	58.411	0.000	0.000	0.000	0.000	0.000	0.000
112	A	152	CYS	0	-0.041	-0.018	60.267	0.000	0.000	0.000	0.000	0.000	0.000
113	A	153	ILE	0	0.013	-0.004	61.002	0.001	0.001	0.000	0.000	0.000	0.000
114	A	154	LEU	0	0.035	0.016	62.671	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	155	GLN	0	-0.018	-0.029	64.268	0.001	0.001	0.000	0.000	0.000	0.000
116	A	156	SER	0	0.003	-0.014	67.065	0.000	0.000	0.000	0.000	0.000	0.000
117	A	157	SER	0	-0.014	0.000	69.236	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	158	CYS	0	-0.052	-0.019	70.263	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	159	ILE	0	0.025	0.007	64.444	0.001	0.001	0.000	0.000	0.000	0.000
120	A	160	ASN	0	0.026	0.019	66.879	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	161	MET	0	-0.024	-0.019	64.301	0.000	0.000	0.000	0.000	0.000	0.000
122	A	162	HIS	0	0.030	0.038	64.021	0.000	0.000	0.000	0.000	0.000	0.000
123	A	163	SER	0	0.020	-0.036	63.391	0.000	0.000	0.000	0.000	0.000	0.000
124	A	164	ILE	0	-0.026	-0.020	59.307	0.001	0.001	0.000	0.000	0.000	0.000
125	A	165	GLU	-1	-0.888	-0.932	62.715	0.004	0.004	0.000	0.000	0.000	0.000
126	A	166	GLY	0	-0.022	-0.002	65.837	0.000	0.000	0.000	0.000	0.000	0.000
127	A	167	LYS	1	0.788	0.902	67.735	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	168	ASP	-1	-0.883	-0.949	68.159	0.008	0.008	0.000	0.000	0.000	0.000
129	A	169	TYR	0	-0.070	-0.073	67.741	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	170	ILE	0	0.015	0.010	69.748	0.000	0.000	0.000	0.000	0.000	0.000
131	A	171	ALA	0	0.024	0.018	70.586	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	172	SER	0	-0.002	-0.013	71.717	0.001	0.001	0.000	0.000	0.000	0.000
133	A	173	LEU	0	0.035	0.027	67.726	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	174	PRO	0	-0.022	-0.002	71.833	0.000	0.000	0.000	0.000	0.000	0.000
135	A	175	PHE	0	-0.020	-0.018	67.617	0.000	0.000	0.000	0.000	0.000	0.000
136	A	176	GLN	0	0.003	-0.004	68.164	0.000	0.000	0.000	0.000	0.000	0.000
137	A	177	VAL	0	0.046	0.030	63.334	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	178	ALA	0	-0.042	-0.008	61.544	0.001	0.001	0.000	0.000	0.000	0.000
139	A	179	ASN	0	0.010	-0.006	56.791	0.002	0.002	0.000	0.000	0.000	0.000
140	A	180	VAL	0	-0.032	-0.003	59.440	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	181	TRP	0	-0.024	-0.017	52.171	0.001	0.001	0.000	0.000	0.000	0.000
142	A	182	PRO	0	0.013	0.020	54.374	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	183	THR	0	-0.032	-0.027	55.686	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	184	LYS	1	0.963	0.977	55.527	0.008	0.008	0.000	0.000	0.000	0.000
145	A	185	TYR	0	-0.046	-0.034	57.388	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	186	GLY	0	0.083	0.057	60.124	0.000	0.000	0.000	0.000	0.000	0.000
147	A	187	LEU	0	-0.072	-0.031	60.116	0.001	0.001	0.000	0.000	0.000	0.000
148	A	188	LEU	0	0.007	0.004	58.849	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	189	PHE	0	0.025	-0.006	60.930	0.001	0.001	0.000	0.000	0.000	0.000
150	A	190	GLU	-1	-0.777	-0.888	58.562	0.003	0.003	0.000	0.000	0.000	0.000
151	A	191	ARG	1	0.856	0.927	62.933	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	192	SER	0	-0.004	-0.012	65.007	0.000	0.000	0.000	0.000	0.000	0.000
153	A	193	ALA	0	-0.029	-0.016	65.810	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	194	SER	0	-0.005	0.006	67.654	0.000	0.000	0.000	0.000	0.000	0.000
155	A	203	PRO	0	0.017	0.004	81.125	0.000	0.000	0.000	0.000	0.000	0.000
156	A	204	ARG	1	0.887	0.932	74.082	0.002	0.002	0.000	0.000	0.000	0.000
157	A	205	GLU	-1	-0.885	-0.944	76.120	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	206	PRO	0	-0.044	-0.017	71.386	0.000	0.000	0.000	0.000	0.000	0.000
159	A	207	LEU	0	0.045	0.030	71.898	0.000	0.000	0.000	0.000	0.000	0.000
160	A	208	PRO	0	0.045	0.010	68.883	0.000	0.000	0.000	0.000	0.000	0.000
161	A	209	THR	0	-0.017	-0.011	64.272	0.000	0.000	0.000	0.000	0.000	0.000
162	A	210	MET	0	-0.009	0.018	59.459	0.000	0.000	0.000	0.000	0.000	0.000
163	A	211	PHE	0	0.024	0.009	64.845	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	212	SER	0	-0.003	0.016	64.136	0.000	0.000	0.000	0.000	0.000	0.000
165	A	213	MET	0	0.021	0.016	64.869	0.000	0.000	0.000	0.000	0.000	0.000
166	A	214	LEU	0	0.035	0.003	64.867	0.000	0.000	0.000	0.000	0.000	0.000
167	A	215	HIS	1	0.797	0.868	66.135	0.001	0.001	0.000	0.000	0.000	0.000
168	A	216	PRO	0	0.024	0.017	66.549	0.000	0.000	0.000	0.000	0.000	0.000
169	A	217	LEU	0	-0.032	-0.020	68.875	0.000	0.000	0.000	0.000	0.000	0.000
170	A	218	ASP	-1	-0.880	-0.905	70.682	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	219	GLU	-1	-0.937	-0.969	71.983	0.001	0.001	0.000	0.000	0.000	0.000
172	A	220	ILE	0	-0.061	-0.025	69.009	0.000	0.000	0.000	0.000	0.000	0.000
173	A	221	THR	0	0.000	-0.030	69.157	0.000	0.000	0.000	0.000	0.000	0.000
174	A	222	PRO	0	-0.061	-0.020	68.276	0.000	0.000	0.000	0.000	0.000	0.000
175	A	223	LEU	0	0.006	0.004	61.202	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	224	VAL	0	-0.009	-0.012	65.646	0.000	0.000	0.000	0.000	0.000	0.000
177	A	225	CYS	0	-0.061	-0.027	61.643	0.000	0.000	0.000	0.000	0.000	0.000
178	A	226	LYS	1	0.895	0.925	60.865	0.013	0.013	0.000	0.000	0.000	0.000
179	A	227	SER	0	0.061	0.023	59.517	0.000	0.000	0.000	0.000	0.000	0.000
180	A	228	GLY	0	-0.021	0.013	59.263	0.000	0.000	0.000	0.000	0.000	0.000
181	A	229	SER	0	0.002	-0.002	59.642	0.000	0.000	0.000	0.000	0.000	0.000
182	A	230	LEU	0	0.001	0.008	58.170	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	231	PHE	0	0.044	0.011	61.014	0.000	0.000	0.000	0.000	0.000	0.000
184	A	232	GLY	0	0.025	0.023	64.739	0.000	0.000	0.000	0.000	0.000	0.000
185	A	233	SER	0	-0.053	-0.030	66.740	0.001	0.001	0.000	0.000	0.000	0.000
186	A	234	SER	0	-0.031	-0.034	63.219	0.000	0.000	0.000	0.000	0.000	0.000
187	A	235	ARG	1	0.914	0.947	65.860	0.010	0.010	0.000	0.000	0.000	0.000
188	A	236	VAL	0	0.027	0.020	65.549	0.000	0.000	0.000	0.000	0.000	0.000
189	A	237	GLN	0	0.023	0.017	65.407	0.000	0.000	0.000	0.000	0.000	0.000
190	A	238	TYR	0	0.035	-0.001	66.701	0.000	0.000	0.000	0.000	0.000	0.000
191	A	239	VAL	0	0.009	0.004	62.521	0.000	0.000	0.000	0.000	0.000	0.000
192	A	240	VAL	0	0.010	0.002	65.526	0.001	0.001	0.000	0.000	0.000	0.000
193	A	241	ASP	-1	-0.847	-0.919	61.357	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	242	HIS	0	0.015	-0.002	62.909	0.001	0.001	0.000	0.000	0.000	0.000
195	A	243	ALA	0	-0.039	-0.014	59.631	0.001	0.001	0.000	0.000	0.000	0.000
196	A	244	MET	0	-0.002	0.025	57.643	0.000	0.000	0.000	0.000	0.000	0.000
197	A	245	LYS	1	0.856	0.930	55.301	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	246	ILE	0	0.017	0.005	54.557	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	247	VAL	0	-0.058	-0.035	49.746	0.001	0.001	0.000	0.000	0.000	0.000
200	A	248	PHE	0	0.003	-0.007	46.634	0.001	0.001	0.000	0.000	0.000	0.000
201	A	249	LEU	0	0.021	0.018	50.956	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	250	ASN	0	-0.071	-0.031	48.181	0.002	0.002	0.000	0.000	0.000	0.000
203	A	251	THR	0	0.025	0.001	51.026	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	252	ASP	-1	-0.916	-0.940	49.708	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	253	PRO	0	0.036	0.003	47.421	0.000	0.000	0.000	0.000	0.000	0.000
206	A	254	SER	0	-0.022	-0.019	50.440	0.002	0.002	0.000	0.000	0.000	0.000
207	A	255	ILE	0	-0.039	-0.020	48.169	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	256	VAL	0	0.014	0.005	52.874	0.002	0.002	0.000	0.000	0.000	0.000
209	A	257	MET	0	-0.039	-0.009	46.790	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	258	THR	0	0.053	0.021	51.739	0.001	0.001	0.000	0.000	0.000	0.000
211	A	259	TYR	0	-0.041	-0.035	50.325	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	260	ASP	-1	-0.802	-0.874	53.095	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	261	ALA	0	-0.002	-0.029	54.851	0.000	0.000	0.000	0.000	0.000	0.000
214	A	262	VAL	0	-0.051	-0.027	56.312	0.001	0.001	0.000	0.000	0.000	0.000
215	A	263	GLN	0	-0.071	-0.047	54.908	0.000	0.000	0.000	0.000	0.000	0.000
216	A	264	ASN	0	-0.124	-0.048	51.262	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	265	VAL	0	0.040	0.043	49.713	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	266	HIS	0	0.005	-0.018	47.396	0.003	0.003	0.000	0.000	0.000	0.000
219	A	267	SER	0	-0.042	-0.038	50.303	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	268	VAL	0	-0.019	-0.006	48.089	0.002	0.002	0.000	0.000	0.000	0.000
221	A	269	TRP	0	-0.001	-0.024	51.555	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	270	THR	0	0.063	0.031	54.026	0.000	0.000	0.000	0.000	0.000	0.000
223	A	271	LEU	0	-0.029	0.000	55.537	0.000	0.000	0.000	0.000	0.000	0.000
224	A	272	ARG	1	0.819	0.899	57.775	0.010	0.010	0.000	0.000	0.000	0.000
225	A	273	ARG	1	0.944	0.967	60.386	0.006	0.006	0.000	0.000	0.000	0.000
226	A	274	VAL	0	-0.046	-0.012	64.098	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	275	LYS	1	0.900	0.954	63.878	0.013	0.013	0.000	0.000	0.000	0.000
228	A	276	SER	0	0.059	0.019	67.999	0.000	0.000	0.000	0.000	0.000	0.000
229	A	277	GLU	-1	-0.923	-0.947	68.663	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	278	GLU	-1	-0.954	-0.992	70.971	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	279	GLU	-1	-0.966	-0.985	72.447	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	280	ASN	0	-0.071	-0.025	72.073	0.000	0.000	0.000	0.000	0.000	0.000
233	A	403	ILE	0	0.033	0.018	74.006	0.000	0.000	0.000	0.000	0.000	0.000
234	A	404	VAL	0	-0.022	-0.013	72.976	0.000	0.000	0.000	0.000	0.000	0.000
235	A	405	PRO	0	0.000	0.014	68.291	0.000	0.000	0.000	0.000	0.000	0.000
236	A	406	GLU	-1	-0.746	-0.851	67.551	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	407	LEU	0	-0.049	-0.030	61.651	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	408	CYS	0	-0.027	-0.019	62.217	0.000	0.000	0.000	0.000	0.000	0.000
239	A	409	ILE	0	-0.002	0.005	58.434	0.000	0.000	0.000	0.000	0.000	0.000
240	A	410	ASP	-1	-0.756	-0.874	58.241	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	411	HIS	0	-0.022	-0.022	53.686	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	412	LEU	0	-0.038	0.001	51.195	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	413	TRP	0	0.036	0.008	44.574	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	414	THR	0	0.047	0.036	50.391	0.002	0.002	0.000	0.000	0.000	0.000
245	A	415	GLU	-1	-0.754	-0.830	45.498	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	416	THR	0	0.031	-0.009	45.372	0.000	0.000	0.000	0.000	0.000	0.000
247	A	417	ILE	0	-0.009	0.012	42.715	0.000	0.000	0.000	0.000	0.000	0.000
248	A	418	THR	0	-0.038	-0.030	46.311	0.001	0.001	0.000	0.000	0.000	0.000
249	A	419	ASN	0	-0.017	-0.014	47.863	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	420	ILE	0	0.033	0.020	50.297	0.001	0.001	0.000	0.000	0.000	0.000
251	A	421	ARG	1	0.788	0.880	45.507	0.011	0.011	0.000	0.000	0.000	0.000
252	A	422	GLU	-1	-0.819	-0.901	43.191	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	423	LYS	1	0.943	0.986	45.903	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	424	ASN	0	0.010	-0.002	46.034	0.002	0.002	0.000	0.000	0.000	0.000
255	A	425	SER	0	-0.015	0.002	46.927	0.000	0.000	0.000	0.000	0.000	0.000
256	A	426	GLN	0	0.026	0.011	47.964	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	427	ALA	0	-0.030	-0.020	45.946	0.002	0.002	0.000	0.000	0.000	0.000
258	A	428	SER	0	-0.072	-0.027	44.726	0.000	0.000	0.000	0.000	0.000	0.000
259	A	429	LYS	1	0.819	0.890	40.852	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	430	VAL	0	0.010	-0.004	44.250	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	431	PHE	0	-0.023	-0.012	37.947	0.002	0.002	0.000	0.000	0.000	0.000
262	A	432	ILE	0	0.009	0.008	41.896	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	433	THR	0	-0.009	-0.002	36.215	0.003	0.003	0.000	0.000	0.000	0.000
264	A	434	SER	0	0.024	0.008	36.983	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	435	ASP	-1	-0.825	-0.898	31.678	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	436	LEU	0	0.027	-0.002	27.415	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	437	CYS	0	-0.145	-0.070	31.698	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	438	GLY	0	0.043	0.026	33.441	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	439	GLN	0	-0.053	-0.011	35.398	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	440	LYS	1	0.987	1.002	36.969	0.018	0.018	0.000	0.000	0.000	0.000
271	A	441	PHE	0	-0.011	-0.023	34.387	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	442	LEU	0	0.006	0.015	39.797	0.003	0.003	0.000	0.000	0.000	0.000
273	A	443	CYS	0	-0.020	-0.017	37.828	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	444	PHE	0	0.021	0.012	41.112	0.002	0.002	0.000	0.000	0.000	0.000
275	A	445	LEU	0	-0.004	0.006	39.163	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	446	VAL	0	-0.001	0.000	41.568	0.001	0.001	0.000	0.000	0.000	0.000
277	A	447	GLU	-1	-0.763	-0.879	41.877	0.025	0.025	0.000	0.000	0.000	0.000
278	A	448	SER	0	-0.025	-0.016	42.268	0.001	0.001	0.000	0.000	0.000	0.000
279	A	449	GLN	0	-0.036	-0.016	40.753	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	450	LEU	0	-0.019	0.003	37.205	0.000	0.000	0.000	0.000	0.000	0.000
281	A	451	GLN	0	0.005	0.014	36.847	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	452	LEU	0	0.032	0.011	35.977	0.001	0.001	0.000	0.000	0.000	0.000
283	A	453	ARG	1	0.778	0.877	37.210	0.001	0.001	0.000	0.000	0.000	0.000
284	A	454	CYS	0	-0.008	-0.009	36.786	0.002	0.002	0.000	0.000	0.000	0.000
285	A	455	VAL	0	-0.006	-0.004	38.734	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	456	LYS	1	0.890	0.955	34.874	0.046	0.046	0.000	0.000	0.000	0.000
287	A	457	PHE	0	-0.002	-0.004	40.239	0.000	0.000	0.000	0.000	0.000	0.000
288	A	458	GLN	0	-0.016	-0.007	42.236	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	459	GLU	-1	-0.911	-0.955	44.416	-0.019	-0.019	0.000	0.000	0.000	0.000
290	A	460	SER	0	-0.032	-0.041	47.207	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	461	ASN	0	0.001	-0.007	46.087	0.001	0.001	0.000	0.000	0.000	0.000
292	A	462	ASP	-1	-0.842	-0.864	49.720	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	463	LYS	1	0.868	0.913	51.582	0.020	0.020	0.000	0.000	0.000	0.000
294	A	464	THR	0	-0.086	-0.062	52.536	0.002	0.002	0.000	0.000	0.000	0.000
295	A	465	GLN	0	-0.058	-0.031	52.647	0.002	0.002	0.000	0.000	0.000	0.000
296	A	466	LEU	0	0.003	0.006	47.736	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	467	ILE	0	0.016	0.017	45.778	0.000	0.000	0.000	0.000	0.000	0.000
298	A	468	PHE	0	0.014	-0.010	44.793	0.000	0.000	0.000	0.000	0.000	0.000
299	A	469	GLY	0	-0.001	0.002	41.366	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	470	SER	0	-0.017	-0.015	37.300	0.000	0.000	0.000	0.000	0.000	0.000
301	A	471	VAL	0	0.012	-0.002	39.377	0.002	0.002	0.000	0.000	0.000	0.000
302	A	472	THR	0	-0.040	-0.013	32.936	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	473	ASN	0	-0.007	-0.008	35.660	0.006	0.006	0.000	0.000	0.000	0.000
304	A	474	ILE	0	0.032	0.021	31.387	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	475	PRO	0	-0.018	-0.006	30.844	0.002	0.002	0.000	0.000	0.000	0.000
306	A	476	ALA	0	-0.024	-0.016	32.832	0.004	0.004	0.000	0.000	0.000	0.000
307	A	477	LYS	1	0.831	0.907	35.232	-0.035	-0.035	0.000	0.000	0.000	0.000
308	A	478	ASP	-1	-0.742	-0.868	36.594	0.028	0.028	0.000	0.000	0.000	0.000
309	A	479	ALA	0	-0.006	-0.004	36.151	0.002	0.002	0.000	0.000	0.000	0.000
310	A	480	ALA	0	-0.017	-0.006	36.466	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	481	PRO	0	0.017	0.031	36.262	0.002	0.002	0.000	0.000	0.000	0.000
312	A	482	VAL	0	-0.031	-0.027	34.029	0.003	0.003	0.000	0.000	0.000	0.000
313	A	483	GLU	-1	-0.821	-0.941	35.570	0.002	0.002	0.000	0.000	0.000	0.000
314	A	484	LYS	1	0.822	0.939	36.849	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	485	ILE	0	-0.023	-0.014	30.885	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	486	ASP	-1	-0.880	-0.909	32.109	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	487	THR	0	-0.009	-0.016	29.246	0.000	0.000	0.000	0.000	0.000	0.000
318	A	488	MET	0	-0.004	0.008	31.823	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	489	LEU	0	-0.007	0.003	30.804	0.004	0.004	0.000	0.000	0.000	0.000
320	A	490	VAL	0	-0.002	-0.002	31.339	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	491	LEU	0	0.004	0.012	31.644	0.008	0.008	0.000	0.000	0.000	0.000
322	A	492	GLU	-1	-0.782	-0.899	28.073	0.055	0.055	0.000	0.000	0.000	0.000
323	A	493	GLY	0	0.045	0.012	32.449	0.003	0.003	0.000	0.000	0.000	0.000
324	A	494	SER	0	-0.037	-0.019	28.872	0.000	0.000	0.000	0.000	0.000	0.000
325	A	495	GLY	0	0.035	0.011	31.719	0.007	0.007	0.000	0.000	0.000	0.000
326	A	496	ASN	0	-0.102	-0.042	26.347	0.016	0.016	0.000	0.000	0.000	0.000
327	A	497	LEU	0	0.042	0.031	28.931	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	498	VAL	0	-0.071	-0.039	26.003	0.013	0.013	0.000	0.000	0.000	0.000
329	A	499	LEU	0	0.026	0.023	26.376	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	500	TYR	0	0.020	-0.010	27.078	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	501	THR	0	0.058	0.027	27.894	0.001	0.001	0.000	0.000	0.000	0.000
332	A	502	GLY	0	0.056	0.027	30.384	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	503	VAL	0	-0.042	-0.036	31.555	0.006	0.006	0.000	0.000	0.000	0.000
334	A	504	VAL	0	-0.018	0.003	25.798	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	505	ARG	1	0.859	0.922	23.056	-0.042	-0.042	0.000	0.000	0.000	0.000
336	A	506	VAL	0	0.018	0.019	23.200	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	507	GLY	0	0.034	-0.005	21.948	0.010	0.010	0.000	0.000	0.000	0.000
338	A	508	LYS	1	0.832	0.952	22.351	-0.155	-0.155	0.000	0.000	0.000	0.000
339	A	509	VAL	0	0.032	0.008	23.626	0.013	0.013	0.000	0.000	0.000	0.000
340	A	510	PHE	0	-0.029	-0.032	21.525	0.005	0.005	0.000	0.000	0.000	0.000
341	A	511	ILE	0	0.070	0.034	25.946	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	512	PRO	0	0.004	0.000	27.524	0.006	0.006	0.000	0.000	0.000	0.000
343	A	513	GLY	0	0.003	-0.001	29.141	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	514	LEU	0	-0.015	0.000	30.612	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	515	PRO	0	-0.041	-0.014	27.541	0.001	0.001	0.000	0.000	0.000	0.000
346	A	516	ALA	0	0.049	0.016	27.025	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	517	PRO	0	0.087	0.029	29.077	0.009	0.009	0.000	0.000	0.000	0.000
348	A	518	SER	0	-0.028	-0.003	25.419	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	519	LEU	0	-0.082	-0.041	22.978	0.015	0.015	0.000	0.000	0.000	0.000
350	A	520	THR	0	-0.008	0.001	26.943	0.006	0.006	0.000	0.000	0.000	0.000
351	A	521	MET	0	0.029	0.020	30.416	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	522	SER	0	-0.047	-0.005	33.319	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	581	GLY	0	0.047	0.006	35.240	0.001	0.001	0.000	0.000	0.000	0.000
354	A	582	THR	0	-0.047	-0.026	36.397	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	583	TYR	0	-0.020	-0.008	34.953	0.005	0.005	0.000	0.000	0.000	0.000
356	A	584	ILE	0	0.012	-0.005	32.915	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	585	HIS	0	-0.047	-0.018	36.587	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	586	SER	0	-0.077	-0.056	39.372	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	587	ILE	0	0.025	0.018	34.604	0.004	0.004	0.000	0.000	0.000	0.000
360	A	588	ARG	1	0.829	0.909	39.103	-0.035	-0.035	0.000	0.000	0.000	0.000
361	A	589	ASP	-1	-0.787	-0.890	40.922	0.033	0.033	0.000	0.000	0.000	0.000
362	A	590	PRO	0	0.040	0.044	38.902	0.002	0.002	0.000	0.000	0.000	0.000
363	A	591	VAL	0	-0.016	-0.014	40.185	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	592	HIS	0	-0.032	-0.020	39.370	0.002	0.002	0.000	0.000	0.000	0.000
365	A	593	ASN	0	0.029	0.009	33.166	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	594	ARG	1	0.831	0.895	34.975	-0.046	-0.046	0.000	0.000	0.000	0.000
367	A	595	VAL	0	0.014	0.002	35.674	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	596	THR	0	-0.017	0.001	37.813	0.005	0.005	0.000	0.000	0.000	0.000
369	A	597	LEU	0	-0.017	-0.008	34.072	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	598	GLU	-1	-0.791	-0.901	38.645	0.037	0.037	0.000	0.000	0.000	0.000
371	A	599	LEU	0	-0.001	-0.009	37.211	0.003	0.003	0.000	0.000	0.000	0.000
372	A	600	SER	0	0.019	0.010	39.576	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	601	ASN	0	-0.003	0.018	41.464	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	602	GLY	0	-0.003	0.002	43.325	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	603	SER	0	-0.038	-0.019	42.240	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	604	MET	0	0.007	-0.001	41.858	0.000	0.000	0.000	0.000	0.000	0.000
377	A	605	VAL	0	0.035	0.035	36.584	0.001	0.001	0.000	0.000	0.000	0.000
378	A	606	ARG	1	0.812	0.904	38.755	-0.037	-0.037	0.000	0.000	0.000	0.000
379	A	607	ILE	0	-0.008	-0.010	32.200	0.005	0.005	0.000	0.000	0.000	0.000
380	A	608	THR	0	-0.037	-0.027	32.010	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	609	ILE	0	-0.006	-0.003	29.487	0.010	0.010	0.000	0.000	0.000	0.000
382	A	610	PRO	0	-0.045	-0.016	26.343	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	611	GLU	-1	-0.892	-0.956	28.880	0.017	0.017	0.000	0.000	0.000	0.000
384	A	612	ILE	0	-0.028	-0.018	24.876	0.009	0.009	0.000	0.000	0.000	0.000
385	A	613	ALA	0	0.008	0.015	25.530	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)